GENERAL INFO

Title: 000159975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 Cl 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1652.23885384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -0.0475 0.3377 0.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6457 -115.6509 -111.0038 39.7435 0.6210 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1652.23883945 Eh
Zero-point correction 0.322913 Eh
Thermal correction to Energy 0.345039 Eh
Thermal correction to Enthalpy 0.345983 Eh
Thermal correction to Gibbs Free Energy 0.265153 Eh
Sum of electronic and zero-point Energies -1651.915927 Eh
Sum of electronic and thermal Energies -1651.893801 Eh
Sum of electronic and thermal Enthalpies -1651.892856 Eh
Sum of electronic and thermal Free Energies -1651.973687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.0419 -0.3385 0.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3636 -111.9338 -111.0649 -37.3036 -0.1155 0.0398

Report data Creative Commons License
This HTML file Creative Commons License